4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid

C9H13NO2S2 — CID 88951813

IUPAC4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid
SMILESO=C(O)CCCSSC1=CC=CCN1
InChIInChI=1S/C9H13NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,10H,3,5-7H2,(H,11,12)
InChIKeyJPXRQSLDSPDHLY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.23
Rot. Bonds6

About 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid

4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid (PubChem CID 88951813) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid
PubChem CID88951813
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid
SMILESO=C(O)CCCSSC1=CC=CCN1
InChIInChI=1S/C9H13NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,10H,3,5-7H2,(H,11,12)
InChIKeyJPXRQSLDSPDHLY-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid?
The IUPAC name of 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid (CID 88951813) is 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid.
What is the SMILES notation for 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid?
The canonical SMILES for 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid is O=C(O)CCCSSC1=CC=CCN1.
What is the InChIKey of 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid?
The InChIKey is JPXRQSLDSPDHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,10H,3,5-7H2,(H,11,12).
What are the key properties of 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid?
4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydropyridin-6-yldisulfanyl)butanoic acid is sourced from PubChem (CID 88951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).